(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate

C17H10N2O5S2 — CID 24511310

IUPAC(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
SMILESN#Cc1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1
InChIInChI=1S/C17H10N2O5S2/c18-11-12-3-1-4-14(9-12)26(22,23)24-16-7-6-13(19(20)21)10-15(16)17-5-2-8-25-17/h1-10H
InChIKeyGRVRIGXVGQXWBG-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.96
Rot. Bonds5

About (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate

(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate (PubChem CID 24511310) has the molecular formula C17H10N2O5S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate.

Molecular Properties

Compound Name(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
PubChem CID24511310
Molecular FormulaC17H10N2O5S2
Molecular Weight386.41 g/mol
Exact Mass386.00
IUPAC Name(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
SMILESN#Cc1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1
InChIInChI=1S/C17H10N2O5S2/c18-11-12-3-1-4-14(9-12)26(22,23)24-16-7-6-13(19(20)21)10-15(16)17-5-2-8-25-17/h1-10H
InChIKeyGRVRIGXVGQXWBG-UHFFFAOYSA-N
XLogP3.96
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
CID 24511305
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
CID 24622192
(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
CID 24511302
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate
CID 26946860
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
CID 109415614

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate?
The IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate (CID 24511310) is (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate.
What is the SMILES notation for (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate?
The canonical SMILES for (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate is N#Cc1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1.
What is the InChIKey of (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate?
The InChIKey is GRVRIGXVGQXWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O5S2/c18-11-12-3-1-4-14(9-12)26(22,23)24-16-7-6-13(19(20)21)10-15(16)17-5-2-8-25-17/h1-10H.
What are the key properties of (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate?
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate has a molecular weight of 386.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate is sourced from PubChem (CID 24511310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).